(1S,2S,3R,4S,5R)-4-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol

ID: ALA4101868

Chembl Id: CHEMBL4101868

PubChem CID: 137661283

Max Phase: Preclinical

Molecular Formula: C12H14N4O2

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)[C@H]2C[C@H]21

Standard InChI:  InChI=1S/C12H14N4O2/c13-12-8-7(1-2-14-12)16(4-15-8)9-5-3-6(5)10(17)11(9)18/h1-2,4-6,9-11,17-18H,3H2,(H2,13,14)/t5-,6+,9+,10+,11-/m1/s1

Standard InChI Key:  TVBXQHLABPWSGT-XGZGWHSDSA-N

Alternative Forms

1. Parent:

   

   ALA4101868

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 246.27

Molecular Weight (Monoisotopic): 246.1117

AlogP: -0.07

#Rotatable Bonds: 1

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.35

CX Basic pKa: 7.00

CX LogP: -0.94

CX LogD: -1.08

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.68

References

1. Chen Q, Davidson A..  (2017)  Synthesis, conformational study and antiviral activity of l-like neplanocin derivatives.,  27  (18): [PMID:28807438] [10.1016/j.bmcl.2017.08.009]

Source

Source(1):

• Scientific Literature